Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

6-Quinoxalinamine

Simulation outputs:

InChI=1S/C8H7N3/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H,9H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02025
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H7N3/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H,9H2
Note 1 None

Sample description:

Compound Type Concentration
6-Quinoxalinamine Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

12 13 14 15 16
12 7.436 9.431 0 0 2.657
13 0 7.898 0 0 0
14 0 0 8.69 2.056 0
15 0 0 0 8.575 0
16 0 0 0 0 7.203

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
0.916641 standard
0.916644 standard
0.452543 standard
0.458245 standard
0.486537 standard
0.481093 standard
0.851909 standard
0.796426 standard
0.962304 standard
1.00037 standard
0.992616 standard
0.954016 standard
0.509808 standard
0.886966 standard
0.564005 standard
0.45515 standard
0.804699 standard
0.318995 standard
1.0 standard
0.999605 standard
0.641153 standard
0.878127 standard
0.3727 standard
0.218726 standard
0.560931 standard
0.469644 standard
0.0288021 standard
0.882812 standard
0.458925 standard
0.680712 standard
0.999794 standard
1.0 standard
0.681299 standard
0.708174 standard
0.894797 standard
0.378276 standard
0.272984 standard
0.551484 standard
0.47424 standard
0.885211 standard
0.543073 standard
0.748058 standard
1.0 standard
0.999855 standard
0.74784 standard
0.733931 standard
0.90065 standard
0.384316 standard
0.29325 standard
0.546709 standard
0.474797 standard
0.886374 standard
0.572991 standard
0.772517 standard
1.0 standard
0.999883 standard
0.772345 standard
0.754588 standard
0.905814 standard
0.391079 standard
0.310411 standard
0.542529 standard
0.475316 standard
0.88576 standard
0.598328 standard
0.791758 standard
0.99916 standard
1.00002 standard
0.793116 standard
0.846423 standard
0.925195 standard
0.428819 standard
0.392639 standard
0.517791 standard
0.476604 standard
0.873269 standard
0.71595 standard
0.889022 standard
1.00005 standard
1.00002 standard
0.888988 standard
0.875725 standard
0.928981 standard
0.443503 standard
0.421548 standard
0.507323 standard
0.476892 standard
0.864422 standard
0.756975 standard
0.924799 standard
1.00015 standard
1.00013 standard
0.924784 standard
0.888299 standard
0.928543 standard
0.450879 standard
0.436014 standard
0.499475 standard
0.474819 standard
0.856431 standard
0.775216 standard
0.943571 standard
1.0 standard
0.994912 standard
0.937897 standard
0.901294 standard
0.933606 standard
0.456249 standard
0.445492 standard
0.496073 standard
0.474902 standard
0.854887 standard
0.789376 standard
0.954664 standard
1.00027 standard
0.993915 standard
0.947725 standard
0.91664 standard
0.916643 standard
0.452543 standard
0.458245 standard
0.486537 standard
0.481093 standard
0.851906 standard
0.796422 standard
0.962303 standard
1.00037 standard
0.992615 standard
0.954016 standard
0.917144 standard
0.918129 standard
0.452181 standard
0.458131 standard
0.484026 standard
0.478415 standard
0.849028 standard
0.802005 standard
0.957875 standard
0.990998 standard
1.00016 standard
0.967621 standard
0.918065 standard
0.918068 standard
0.454179 standard
0.460025 standard
0.484263 standard
0.478729 standard
0.847757 standard
0.80385 standard
0.95929 standard
0.990213 standard
1.00008 standard
0.969751 standard
0.929889 standard
0.92989 standard
0.460879 standard
0.466713 standard
0.48699 standard
0.481256 standard
0.853423 standard
0.811917 standard
0.970914 standard
1.0 standard
0.999998 standard
0.970912 standard
0.938179 standard
0.93818 standard
0.466171 standard
0.472111 standard
0.492759 standard
0.487083 standard
0.862703 standard
0.825313 standard
0.988295 standard
0.988301 standard
1.00001 standard
1.0 standard
0.930973 standard
0.930974 standard
0.463188 standard
0.469015 standard
0.488427 standard
0.482845 standard
0.85227 standard
0.817212 standard
0.986639 standard
0.986643 standard
1.0 standard
0.999995 standard
0.928916 standard
0.928917 standard
0.462652 standard
0.468611 standard
0.487006 standard
0.481286 standard
0.852241 standard
0.818917 standard
1.00001 standard
1.00002 standard
0.98607 standard
0.986066 standard
0.920483 standard
0.920484 standard
0.467669 standard
0.473625 standard
0.473625 standard
0.467668 standard
0.829813 standard
0.829813 standard
0.981629 standard
0.981631 standard
1.00046 standard
1.00046 standard
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